8W9A
| CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-7909 binding at an allosteric site | Descriptor: | 6-chloranyl-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Huang, X, Ren, X, Zhong, W. | Deposit date: | 2023-09-05 | Release date: | 2024-04-17 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop. Structure, 2024
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8V8I
| PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5). | Descriptor: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, CHLORIDE ION, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | Authors: | Gunn, R.J, Lawson, J.D. | Deposit date: | 2023-12-05 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein. J.Med.Chem., 67, 2024
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8V8J
| PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5). | Descriptor: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | Authors: | Gunn, R.J, Lawson, J.D. | Deposit date: | 2023-12-05 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein. J.Med.Chem., 67, 2024
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8V8V
| PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gunn, R.J, Lawson, J.D. | Deposit date: | 2023-12-06 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein. J.Med.Chem., 67, 2024
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3CXL
| Crystal structure of human chimerin 1 (CHN1) | Descriptor: | N-chimerin, UNKNOWN ATOM OR ION, ZINC ION | Authors: | Shen, L, Buck, M, Tong, Y, Tempel, W, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Wilkstrom, M, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2008-04-24 | Release date: | 2008-08-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of human chimerin 1 (CHN1). To be Published
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8W9B
| CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-8557 binding at an allosteric site | Descriptor: | 1-[(1S)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Huang, X, Ren, X, Zhong, W. | Deposit date: | 2023-09-05 | Release date: | 2024-04-17 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop. Structure, 2024
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8GUB
| Cryo-EM structure of cancer-specific PI3Kalpha mutant H1047R in complex with BYL-719 | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Liu, X, Zhou, Q, Hart, J.R, Xu, Y, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W. | Deposit date: | 2022-09-11 | Release date: | 2022-11-23 | Method: | ELECTRON MICROSCOPY (2.73 Å) | Cite: | Cryo-EM structures of cancer-specific helical and kinase domain mutations of PI3K alpha. Proc.Natl.Acad.Sci.USA, 119, 2022
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6PBC
| Structural basis for the activation of PLC-gamma isozymes by phosphorylation and cancer-associated mutations | Descriptor: | 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma,1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1, CALCIUM ION, SODIUM ION | Authors: | Hajicek, N, Sondek, J. | Deposit date: | 2019-06-13 | Release date: | 2020-01-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Structural basis for the activation of PLC-gamma isozymes by phosphorylation and cancer-associated mutations. Elife, 8, 2019
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8XN8
| The Crystal Structure of SRC from Biortus. | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, ... | Authors: | Wang, F, Cheng, W, Yuan, Z, Lin, D, Bao, C. | Deposit date: | 2023-12-29 | Release date: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | The Crystal Structure of SRC from Biortus. To Be Published
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7O3D
| Cooperation between the intrinsically disordered and ordered regions of Spt6 regulates nucleosome and Pol II CTD binding, and nucleosome assembly | Descriptor: | Transcription elongation factor SPT6 | Authors: | Kasiliauskaite, A, Kubicek, K, Klumpler, T, Zanova, M, Zapletal, D, Novacek, J, Stefl, R. | Deposit date: | 2021-04-01 | Release date: | 2022-04-13 | Last modified: | 2022-06-15 | Method: | ELECTRON MICROSCOPY (3.71 Å) | Cite: | Cooperation between intrinsically disordered and ordered regions of Spt6 regulates nucleosome and Pol II CTD binding, and nucleosome assembly. Nucleic Acids Res., 50, 2022
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7O6B
| Cooperation between the intrinsically disordered and ordered regions of Spt6 regulates nucleosome and Pol II CTD binding, and nucleosome assembly | Descriptor: | Transcription elongation factor SPT6 | Authors: | Kasiliauskaite, A, Kubicek, K, Klumpler, T, Zanova, M, Zapletal, D, Novacek, J, Stefl, R. | Deposit date: | 2021-04-09 | Release date: | 2022-04-20 | Last modified: | 2022-06-22 | Method: | ELECTRON MICROSCOPY (3.88 Å) | Cite: | Cooperation between intrinsically disordered and ordered regions of Spt6 regulates nucleosome and Pol II CTD binding, and nucleosome assembly. Nucleic Acids Res., 50, 2022
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8GMB
| Crystal structure of the full-length Bruton's tyrosine kinase (PH-TH domain not visible) | Descriptor: | 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one, Tyrosine-protein kinase BTK | Authors: | Lin, D.Y, Andreotti, A.H. | Deposit date: | 2023-03-24 | Release date: | 2023-08-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Conformational heterogeneity of the BTK PHTH domain drives multiple regulatory states. Elife, 12, 2024
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3CWG
| Unphosphorylated mouse STAT3 core fragment | Descriptor: | Signal transducer and activator of transcription 3 | Authors: | Ren, Z, Mao, X, Mertens, C, Krishnaraj, R, Qin, J, Mandal, P.K, Romanowshi, M.J, McMurray, J.S. | Deposit date: | 2008-04-21 | Release date: | 2008-07-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Crystal structure of unphosphorylated STAT3 core fragment. Biochem.Biophys.Res.Commun., 374, 2008
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8H37
| Cryo-EM Structure of the KBTBD2-CUL3-Rbx1-p85a tetrameric complex | Descriptor: | Cullin-3, E3 ubiquitin-protein ligase RBX1, Kelch repeat and BTB domain-containing protein 2, ... | Authors: | Hu, Y, Mao, Q, Chen, Z, Sun, L. | Deposit date: | 2022-10-08 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (7.52 Å) | Cite: | Dynamic molecular architecture and substrate recruitment of cullin3-RING E3 ligase CRL3 KBTBD2. Nat.Struct.Mol.Biol., 31, 2024
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8H36
| Cryo-EM Structure of the KBTBD2-CUL3-Rbx1-p85a dimeric complex | Descriptor: | Cullin-3, E3 ubiquitin-protein ligase RBX1, Kelch repeat and BTB domain-containing protein 2, ... | Authors: | Hu, Y, Mao, Q, Chen, Z, Sun, L. | Deposit date: | 2022-10-08 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (4.6 Å) | Cite: | Dynamic molecular architecture and substrate recruitment of cullin3-RING E3 ligase CRL3 KBTBD2. Nat.Struct.Mol.Biol., 31, 2024
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8GWW
| Small-molecule Allosteric Regulation Mechanism of SHP2 | Descriptor: | 2-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Luo, Y, Zhu, J, Yu, K, Liu, B. | Deposit date: | 2022-09-17 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Small-molecule Allosteric Regulation Mechanism of SHP2 To Be Published
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7PG5
| Crystal Structure of PI3Kalpha | Descriptor: | GLYCEROL, PHOSPHATE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B. | Deposit date: | 2021-08-13 | Release date: | 2022-08-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.20029068 Å) | Cite: | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration. Nature, 618, 2023
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7PG6
| Crystal Structure of PI3Kalpha in complex with the inhibitor NVP-BYL719 | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Gong, G, Pinotsis, N, Williams, R.L, Vanhaesebroeck, B. | Deposit date: | 2021-08-13 | Release date: | 2022-08-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.49943733 Å) | Cite: | A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration. Nature, 618, 2023
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6QHD
| Lysine acetylated and tyrosine phosphorylated STAT3 in a complex with DNA | Descriptor: | DNA (5'-D(*AP*AP*GP*AP*TP*TP*TP*AP*CP*GP*GP*GP*AP*AP*AP*TP*GP*C)-3'), DNA (5'-D(*TP*GP*CP*AP*TP*TP*TP*CP*CP*CP*GP*TP*AP*AP*AP*TP*CP*T)-3'), Signal transducer and activator of transcription 3 | Authors: | Arbely, E, Belo, Y, Shahar, A, Zarivach, R. | Deposit date: | 2019-01-16 | Release date: | 2019-06-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Unexpected implications of STAT3 acetylation revealed by genetic encoding of acetyl-lysine. Biochim Biophys Acta Gen Subj, 1863, 2019
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7Q5T
| The tandem SH2 domains of SYK with a bound FCER1G diphospho-ITAM peptide | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, High affinity immunoglobulin epsilon receptor subunit gamma, ... | Authors: | Bradshaw, W.J, Katis, V.L, Chen, Z, Bountra, C, von Delft, F, Gileadi, O, Brennan, P.E. | Deposit date: | 2021-11-04 | Release date: | 2021-11-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The tandem SH2 domains of SYK To Be Published
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7Q5U
| The tandem SH2 domains of SYK with a bound CD3G diphospho-ITAM peptide | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, DI(HYDROXYETHYL)ETHER, ... | Authors: | Bradshaw, W.J, Katis, V.L, Chen, Z, Bountra, C, von Delft, F, Gileadi, O, Brennan, P.E. | Deposit date: | 2021-11-04 | Release date: | 2021-11-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The tandem SH2 domains of SYK To Be Published
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8ILV
| Cryo-EM structure of PI3Kalpha in complex with compound 18 | Descriptor: | N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[3-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W. | Deposit date: | 2023-03-04 | Release date: | 2023-09-06 | Method: | ELECTRON MICROSCOPY (3.19 Å) | Cite: | Structural insights into the interaction of three Y-shaped ligands with PI3K alpha. Proc.Natl.Acad.Sci.USA, 120, 2023
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8ILR
| Cryo-EM structure of PI3Kalpha in complex with compound 16 | Descriptor: | N-[(2S)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W. | Deposit date: | 2023-03-04 | Release date: | 2023-08-30 | Method: | ELECTRON MICROSCOPY (3.05 Å) | Cite: | Structural insights into the interaction of three Y-shaped ligands with PI3K alpha. Proc.Natl.Acad.Sci.USA, 120, 2023
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8ILS
| Cryo-EM structure of PI3Kalpha in complex with compound 17 | Descriptor: | N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W. | Deposit date: | 2023-03-04 | Release date: | 2023-09-13 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural insights into the interaction of three Y-shaped ligands with PI3K alpha. Proc.Natl.Acad.Sci.USA, 120, 2023
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3GQI
| Crystal Structure of activated receptor tyrosine kinase in complex with substrates | Descriptor: | Basic fibroblast growth factor receptor 1, DECAVANADATE, MAGNESIUM ION, ... | Authors: | Bae, J.H, Lew, E.D, Yuzawa, S, Tome, F, Lax, I, Schlessinger, J. | Deposit date: | 2009-03-24 | Release date: | 2009-08-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The selectivity of receptor tyrosine kinase signaling is controlled by a secondary SH2 domain binding site. Cell(Cambridge,Mass.), 138, 2009
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